N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 608815
• 分子式: C27H23FN4O4
• 平均质量: 486.4943232
• 单一同位素质量: 486.17033346
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC(=O)c1ccc(cc1)F)c1c(NC(=O)c2ncccc2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccn1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H23FN4O4/c1-17-23(16-30-25(34)14-13-24(33)18-9-11-19(28)12-10-18)32-27(36-17)20-6-2-3-7-21(20)31-26(35)22-8-4-5-15-29-22/h2-12,15H,13-14,16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: FNCLGZRLUIXZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-{[4-(4-fluorophenyl)-4-oxobutanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-{2-[4-({[4-(4-fluorophenyl)-4-oxobutanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.7718725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1474147
• LogD (pH = 7.4): 3.1474047
• Log P: 3.147422
• 摩尔折射率: 142.3451 cm^3
• 极化性: 49.81093 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -6.05
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 9